2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid

C18H22BrN3O2 — CID 67223811

IUPAC2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CCC(c2ncc(-c3ccc(Br)cc3)[nH]2)N1C(=O)O
InChIInChI=1S/C18H22BrN3O2/c1-18(2,3)15-9-8-14(22(15)17(23)24)16-20-10-13(21-16)11-4-6-12(19)7-5-11/h4-7,10,14-15H,8-9H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyKDHPZSSDQSELFY-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.07
Rot. Bonds2

About 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid

2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 67223811) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID67223811
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CCC(c2ncc(-c3ccc(Br)cc3)[nH]2)N1C(=O)O
InChIInChI=1S/C18H22BrN3O2/c1-18(2,3)15-9-8-14(22(15)17(23)24)16-20-10-13(21-16)11-4-6-12(19)7-5-11/h4-7,10,14-15H,8-9H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyKDHPZSSDQSELFY-UHFFFAOYSA-N
XLogP5.07
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-5-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67347666
(1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 141299522
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
CID 67992942
2-[5-[4-(4-bromophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67414908
tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491
tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 66981846
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
CID 123671831
tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66620372
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid (CID 67223811) is 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)C1CCC(c2ncc(-c3ccc(Br)cc3)[nH]2)N1C(=O)O.
What is the InChIKey of 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is KDHPZSSDQSELFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-18(2,3)15-9-8-14(22(15)17(23)24)16-20-10-13(21-16)11-4-6-12(19)7-5-11/h4-7,10,14-15H,8-9H2,1-3H3,(H,20,21)(H,23,24).
What are the key properties of 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid?
2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 392.30 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67223811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).